GENERAL INFO

Title: 000260743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -993.200257067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6744 4.8390 2.7181 5.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0736 -133.0602 -144.2730 0.9458 -5.7262 -6.6067

JOB |

Energies

Energy Value Units
SCF Done: -993.200259698 Eh
Zero-point correction 0.310544 Eh
Thermal correction to Energy 0.329865 Eh
Thermal correction to Enthalpy 0.330809 Eh
Thermal correction to Gibbs Free Energy 0.259697 Eh
Sum of electronic and zero-point Energies -992.889716 Eh
Sum of electronic and thermal Energies -992.870395 Eh
Sum of electronic and thermal Enthalpies -992.869451 Eh
Sum of electronic and thermal Free Energies -992.940562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0682 5.1934 1.7747 5.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1263 -135.7407 -142.1228 2.2431 -7.2897 -7.6071

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